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Isolation Structure and Electronic Calculations of the Heterofullerene Salt K 6 C 59 N
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posted on 2023-06-08, 06:06 authored by Kosmas Prassides, Majid Keshavarz-K, Jan Cornelis Hummelen, Wanda Andreoni, Paolo Giannozzi, Ernst Beer, Cheryl Bellavia, Luigi Cristofolini, Rosario Ganzalez, Alexandros Lappas, Yasuo Murata, Magdalena Malecki, Vojislav Srdanov, Fred WudlAn intercalation compound of azafullerene, K6C59N, was prepared and structurally characterized. It is isostructural with the fullerene compound K6C60, adopts a body-centered- cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C59N)6- ions. Density functional calculations of the structural and electronic properties confirm the similarity to K6C60 but also suggest a sizable deformation, principally confined in the vicinity of the nitrogen atom, of both the molecular structure and the electron states. These results show that study of the intercalation chemistry of azafullerene promises to reveal a rich family of both n- and p-doped systems with novel conducting and magnetic properties, like their fullerene antecedents.
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- Published
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SciencePublisher
ScienceExternal DOI
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271Page range
1833 - 1835ISBN
0036-8075Department affiliated with
- Chemistry Publications
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- No
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- Yes
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2012-02-06Usage metrics
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